Chemical Properties of Glutaric acid, pentyl 2,3,6-trifluorobenzyl ester

InChI

InChI=1S/C17H21F3O4/c1-2-3-4-10-23-15(21)6-5-7-16(22)24-11-12-13(18)8-9-14(19)17(12)20/h8-9H,2-7,10-11H2,1H3

InChI Key

YNKQOUGZDWIVIR-UHFFFAOYSA-N

Formula

C17H21F3O4

SMILES

CCCCCOC(=O)CCCC(=O)OCc1c(F)ccc(F)c1F

Molecular Weight¹

346.34

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8917		Relay (1.0) Calculated Property
ΔfG°	-876.49	kJ/mol	Joback Calculated Property
ΔfH°gas	-1285.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.47	kJ/mol	Joback Calculated Property
ΔvapH°	91.06	kJ/mol	Relay (1.0) Calculated Property
IE	8.84	eV	Relay (1.0) Calculated Property
log10WS	-5.08		Relay (1.0) Calculated Property
logPoct/wat	4.051		Crippen Calculated Property
McVol	246.820	ml/mol	McGowan Calculated Property
Pc	1471.36	kPa	Joback Calculated Property
Inp	[2146.00; 2146.00]
Inp	2146.00		NIST
Inp	2146.00		NIST
Tboil	606.77	K	Relay (1.0) Calculated Property
Tc	781.17	K	Relay (1.0) Calculated Property
Tfus	293.28	K	Relay (1.0) Calculated Property
Vc	0.928	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[725.65; 795.86]	J/mol×K	[780.37; 967.40]
Cp,gas	725.65	J/mol×K	780.37	Joback Calculated Property
Cp,gas	739.50	J/mol×K	811.54	Joback Calculated Property
Cp,gas	752.48	J/mol×K	842.71	Joback Calculated Property
Cp,gas	764.60	J/mol×K	873.89	Joback Calculated Property
Cp,gas	775.87	J/mol×K	905.06	Joback Calculated Property
Cp,gas	786.29	J/mol×K	936.23	Joback Calculated Property
Cp,gas	795.86	J/mol×K	967.40	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, pentyl 2,3,6-trifluorobenzyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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